REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2xcd_1_B DATA FIRST_RESID 2 DATA SEQUENCE TMQIKIKYLD ETQTRISKIE QGDWIDLRAA EDVTIKKDEF KLVPLGVAME DATA SEQUENCE LPEGYEAHVV PRSSTYKNFG VIQTNSMGVI DESYKGDNDF WFFPAYALRD DATA SEQUENCE TEIKKGDRIC QFRIMKKMPA VELVEVEHL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.665 174.700 -0.058 0.000 1.109 2 T CA 0.000 62.073 62.100 -0.045 0.000 1.349 2 T CB 0.000 68.850 68.868 -0.030 0.000 0.612 3 M N 1.967 121.513 119.600 -0.090 0.000 2.240 3 M HA 0.433 4.912 4.480 -0.001 0.000 0.333 3 M C 0.062 176.305 176.300 -0.095 0.000 1.110 3 M CA -0.058 55.170 55.300 -0.120 0.000 1.173 3 M CB 0.551 33.016 32.600 -0.226 0.000 1.458 3 M HN 0.175 nan 8.290 nan 0.000 0.458 4 Q N 2.464 122.217 119.800 -0.080 0.000 2.282 4 Q HA 0.597 4.937 4.340 -0.001 0.000 0.260 4 Q C -1.099 174.869 176.000 -0.052 0.000 0.964 4 Q CA -0.344 55.427 55.803 -0.055 0.000 0.880 4 Q CB 2.371 31.086 28.738 -0.038 0.000 1.286 4 Q HN 0.652 nan 8.270 nan 0.000 0.445 5 I N 2.519 123.066 120.570 -0.038 0.000 2.382 5 I HA 0.250 4.420 4.170 -0.001 0.000 0.286 5 I C -0.178 175.912 176.117 -0.044 0.000 1.002 5 I CA -0.545 60.738 61.300 -0.027 0.000 1.135 5 I CB 1.295 39.301 38.000 0.011 0.000 1.288 5 I HN 0.202 nan 8.210 nan 0.000 0.448 6 K N 6.949 127.316 120.400 -0.056 0.000 2.297 6 K HA 0.514 4.834 4.320 -0.001 0.000 0.286 6 K C -0.662 175.857 176.600 -0.135 0.000 1.053 6 K CA -0.232 56.012 56.287 -0.073 0.000 0.940 6 K CB 1.813 34.276 32.500 -0.063 0.000 1.019 6 K HN 0.520 nan 8.250 nan 0.000 0.475 7 I N 2.422 122.898 120.570 -0.156 0.000 2.465 7 I HA 0.228 4.398 4.170 -0.001 0.000 0.291 7 I C -1.051 174.893 176.117 -0.287 0.000 1.014 7 I CA -0.688 60.428 61.300 -0.307 0.000 1.093 7 I CB 1.184 38.945 38.000 -0.397 0.000 1.267 7 I HN 0.497 nan 8.210 nan 0.000 0.431 8 K N 6.904 127.099 120.400 -0.342 0.000 2.244 8 K HA 0.398 4.718 4.320 -0.001 0.000 0.260 8 K C -1.880 174.592 176.600 -0.213 0.000 0.951 8 K CA -0.460 55.719 56.287 -0.178 0.000 0.826 8 K CB 1.313 33.737 32.500 -0.128 0.000 1.108 8 K HN 0.534 nan 8.250 nan 0.000 0.433 9 Y N 2.606 122.932 120.300 0.044 0.000 2.376 9 Y HA 0.092 4.642 4.550 -0.001 0.000 0.325 9 Y C 1.243 177.227 175.900 0.139 0.000 1.199 9 Y CA -0.720 57.421 58.100 0.068 0.000 1.206 9 Y CB 1.305 39.766 38.460 0.001 0.000 1.229 9 Y HN 0.577 nan 8.280 nan 0.000 0.480 10 L N 1.357 122.698 121.223 0.197 0.000 2.046 10 L HA -0.077 4.263 4.340 -0.001 0.000 0.208 10 L C -0.033 176.830 176.870 -0.013 0.000 1.077 10 L CA 2.035 56.816 54.840 -0.097 0.000 0.747 10 L CB -0.555 41.257 42.059 -0.411 0.000 0.896 10 L HN 0.931 nan 8.230 nan 0.000 0.432 11 D N -4.836 115.583 120.400 0.031 0.000 2.713 11 D HA 0.139 4.779 4.640 -0.001 0.000 0.306 11 D C 0.459 176.762 176.300 0.004 0.000 1.299 11 D CA -0.203 53.806 54.000 0.015 0.000 0.823 11 D CB 0.187 40.973 40.800 -0.024 0.000 1.353 11 D HN -0.113 nan 8.370 nan 0.000 0.447 12 E N -0.762 119.427 120.200 -0.018 0.000 2.160 12 E HA -0.104 4.246 4.350 -0.001 0.000 0.195 12 E C 1.796 178.356 176.600 -0.067 0.000 0.991 12 E CA 2.139 58.511 56.400 -0.047 0.000 0.810 12 E CB -0.729 28.949 29.700 -0.036 0.000 0.742 12 E HN 0.665 nan 8.360 nan 0.000 0.466 13 T N -1.253 113.271 114.554 -0.051 0.000 3.035 13 T HA -0.088 4.262 4.350 -0.001 0.000 0.268 13 T C 0.802 175.466 174.700 -0.061 0.000 1.109 13 T CA 0.073 62.141 62.100 -0.053 0.000 1.119 13 T CB -0.100 68.743 68.868 -0.041 0.000 0.900 13 T HN -0.110 nan 8.240 nan 0.000 0.503 14 Q N 2.986 122.751 119.800 -0.059 0.000 2.244 14 Q HA 0.157 4.497 4.340 -0.001 0.000 0.276 14 Q C -0.110 175.814 176.000 -0.126 0.000 1.122 14 Q CA 0.394 56.171 55.803 -0.044 0.000 0.920 14 Q CB -0.013 28.763 28.738 0.064 0.000 1.186 14 Q HN 0.329 nan 8.270 nan 0.000 0.393 15 T N 4.181 118.688 114.554 -0.080 0.000 2.871 15 T HA 0.046 4.396 4.350 -0.001 0.000 0.296 15 T C 0.558 175.180 174.700 -0.131 0.000 0.998 15 T CA -0.184 61.858 62.100 -0.097 0.000 1.162 15 T CB 0.195 69.038 68.868 -0.041 0.000 0.947 15 T HN 0.219 nan 8.240 nan 0.000 0.536 16 R N 2.653 123.006 120.500 -0.246 0.000 2.543 16 R HA 0.251 4.590 4.340 -0.001 0.000 0.277 16 R C 0.430 176.734 176.300 0.007 0.000 1.074 16 R CA -0.573 55.347 56.100 -0.301 0.000 1.076 16 R CB -0.064 30.011 30.300 -0.374 0.000 0.993 16 R HN 0.609 nan 8.270 nan 0.000 0.459 17 I N 2.569 123.258 120.570 0.199 0.000 2.828 17 I HA -0.139 4.030 4.170 -0.001 0.000 0.292 17 I C 0.443 176.614 176.117 0.089 0.000 1.206 17 I CA 0.648 62.044 61.300 0.160 0.000 1.420 17 I CB 0.119 38.234 38.000 0.193 0.000 1.368 17 I HN 0.544 nan 8.210 nan 0.000 0.556 18 S N 4.759 120.492 115.700 0.056 0.000 2.589 18 S HA 0.187 4.657 4.470 -0.001 0.000 0.265 18 S C 0.677 175.296 174.600 0.031 0.000 1.342 18 S CA -0.806 57.413 58.200 0.032 0.000 1.005 18 S CB 0.719 63.933 63.200 0.023 0.000 0.909 18 S HN 0.678 nan 8.310 nan 0.000 0.555 19 K N 1.201 121.612 120.400 0.018 0.000 2.511 19 K HA 0.213 4.533 4.320 -0.001 0.000 0.280 19 K C -0.057 176.549 176.600 0.010 0.000 1.008 19 K CA 0.174 56.469 56.287 0.013 0.000 1.050 19 K CB -1.067 nan 32.500 nan 0.000 0.889 19 K HN 0.571 nan 8.250 nan 0.000 0.484 20 I N -1.313 119.258 120.570 0.003 0.000 2.677 20 I HA 0.373 4.543 4.170 -0.001 0.000 0.305 20 I C 0.134 176.247 176.117 -0.007 0.000 0.988 20 I CA -0.774 60.523 61.300 -0.005 0.000 1.260 20 I CB 1.556 39.541 38.000 -0.026 0.000 1.410 20 I HN 0.665 nan 8.210 nan 0.000 0.523 21 E N 3.829 124.028 120.200 -0.003 0.000 2.152 21 E HA 0.158 4.508 4.350 -0.001 0.000 0.285 21 E C -0.843 175.750 176.600 -0.012 0.000 1.043 21 E CA -0.718 55.681 56.400 -0.002 0.000 0.839 21 E CB 0.463 30.168 29.700 0.009 0.000 1.069 21 E HN 0.430 nan 8.360 nan 0.000 0.399 22 Q N 1.578 121.367 119.800 -0.018 0.000 2.308 22 Q HA -0.033 4.307 4.340 -0.001 0.000 0.313 22 Q C 1.147 177.132 176.000 -0.026 0.000 1.075 22 Q CA 1.273 57.058 55.803 -0.030 0.000 0.995 22 Q CB 0.694 29.416 28.738 -0.026 0.000 1.107 22 Q HN 1.030 nan 8.270 nan 0.000 0.380 23 G N 3.138 111.908 108.800 -0.049 0.000 2.279 23 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.223 23 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.223 23 G C -0.156 174.732 174.900 -0.019 0.000 1.015 23 G CA -0.007 45.068 45.100 -0.041 0.000 0.621 23 G HN 0.581 nan 8.290 nan 0.000 0.506 24 D N 0.714 121.121 120.400 0.012 0.000 2.423 24 D HA 0.371 5.010 4.640 -0.001 0.000 0.238 24 D C 0.817 177.156 176.300 0.066 0.000 1.142 24 D CA -0.102 53.949 54.000 0.085 0.000 0.884 24 D CB 0.235 41.076 40.800 0.068 0.000 1.199 24 D HN 0.312 nan 8.370 nan 0.000 0.438 25 W N 1.126 122.384 121.300 -0.070 0.000 2.160 25 W HA 0.185 4.845 4.660 -0.000 0.000 0.352 25 W C 0.529 176.969 176.519 -0.131 0.000 1.288 25 W CA -0.009 57.271 57.345 -0.108 0.000 1.279 25 W CB 0.053 29.498 29.460 -0.025 0.000 1.181 25 W HN 0.138 nan 8.180 nan 0.000 0.593 26 I N 3.057 123.610 120.570 -0.028 0.000 2.389 26 I HA 0.078 4.248 4.170 -0.001 0.000 0.288 26 I C -0.350 175.867 176.117 0.166 0.000 0.999 26 I CA -1.019 60.244 61.300 -0.062 0.000 1.129 26 I CB 1.012 38.774 38.000 -0.397 0.000 1.288 26 I HN 0.135 nan 8.210 nan 0.000 0.444 27 D N 7.032 127.537 120.400 0.175 0.000 2.414 27 D HA 0.403 5.043 4.640 -0.001 0.000 0.242 27 D C -0.356 176.081 176.300 0.229 0.000 1.129 27 D CA 0.363 54.483 54.000 0.199 0.000 0.885 27 D CB 1.107 41.986 40.800 0.131 0.000 1.198 27 D HN 0.252 nan 8.370 nan 0.000 0.437 28 L N 1.982 123.338 121.223 0.222 0.000 2.362 28 L HA 0.519 4.859 4.340 -0.001 0.000 0.271 28 L C 0.385 177.304 176.870 0.083 0.000 1.002 28 L CA -0.941 54.003 54.840 0.174 0.000 0.818 28 L CB 1.908 44.104 42.059 0.228 0.000 1.298 28 L HN 0.065 nan 8.230 nan 0.000 0.420 29 R N 1.404 121.935 120.500 0.052 0.000 2.532 29 R HA 0.665 5.004 4.340 -0.001 0.000 0.295 29 R C -0.305 175.975 176.300 -0.034 0.000 0.968 29 R CA -0.833 55.267 56.100 0.001 0.000 0.916 29 R CB 1.771 32.080 30.300 0.014 0.000 1.124 29 R HN 0.714 nan 8.270 nan 0.000 0.463 30 A N 1.613 124.379 122.820 -0.090 0.000 2.567 30 A HA 0.211 4.530 4.320 -0.001 0.000 0.240 30 A C 1.066 178.608 177.584 -0.070 0.000 1.053 30 A CA 0.497 52.474 52.037 -0.100 0.000 0.755 30 A CB 0.199 19.103 19.000 -0.161 0.000 0.978 30 A HN 0.956 nan 8.150 nan 0.000 0.507 31 A N 2.001 124.778 122.820 -0.072 0.000 2.178 31 A HA 0.340 4.660 4.320 -0.001 0.000 0.211 31 A C 0.706 178.251 177.584 -0.065 0.000 1.157 31 A CA 1.070 53.064 52.037 -0.072 0.000 0.780 31 A CB -0.233 18.698 19.000 -0.115 0.000 0.828 31 A HN 0.977 nan 8.150 nan 0.000 0.476 32 E N -1.088 119.075 120.200 -0.061 0.000 2.437 32 E HA 0.338 4.688 4.350 -0.001 0.000 0.280 32 E C -2.010 174.557 176.600 -0.056 0.000 1.044 32 E CA -1.090 55.280 56.400 -0.051 0.000 0.826 32 E CB 0.191 29.867 29.700 -0.040 0.000 1.358 32 E HN -0.072 nan 8.360 nan 0.000 0.459 33 D N 0.494 120.866 120.400 -0.047 0.000 2.424 33 D HA 0.330 4.969 4.640 -0.001 0.000 0.244 33 D C -0.705 175.567 176.300 -0.046 0.000 1.134 33 D CA 0.195 54.166 54.000 -0.048 0.000 0.881 33 D CB 1.366 42.147 40.800 -0.033 0.000 1.191 33 D HN 0.253 nan 8.370 nan 0.000 0.445 34 V N 1.644 121.522 119.914 -0.060 0.000 2.623 34 V HA 0.421 4.540 4.120 -0.001 0.000 0.304 34 V C 0.163 176.226 176.094 -0.051 0.000 1.054 34 V CA -0.906 61.361 62.300 -0.054 0.000 0.882 34 V CB 2.064 33.848 31.823 -0.065 0.000 1.002 34 V HN 0.670 nan 8.190 nan 0.000 0.424 35 T N 4.301 118.832 114.554 -0.038 0.000 2.824 35 T HA 0.843 5.193 4.350 -0.001 0.000 0.280 35 T C -0.842 173.834 174.700 -0.039 0.000 0.995 35 T CA -0.382 61.699 62.100 -0.032 0.000 1.009 35 T CB 0.901 69.757 68.868 -0.021 0.000 0.955 35 T HN 0.428 nan 8.240 nan 0.000 0.452 36 I N 2.737 123.282 120.570 -0.041 0.000 2.533 36 I HA 0.443 4.613 4.170 -0.001 0.000 0.290 36 I C -0.138 175.949 176.117 -0.051 0.000 1.056 36 I CA -1.134 60.132 61.300 -0.056 0.000 1.057 36 I CB 2.419 40.374 38.000 -0.075 0.000 1.240 36 I HN 0.532 nan 8.210 nan 0.000 0.423 37 K N 3.880 124.246 120.400 -0.057 0.000 2.098 37 K HA 0.327 4.647 4.320 -0.001 0.000 0.257 37 K C -0.133 176.420 176.600 -0.077 0.000 0.999 37 K CA -0.872 55.386 56.287 -0.049 0.000 0.924 37 K CB 0.779 33.259 32.500 -0.034 0.000 1.028 37 K HN 0.394 nan 8.250 nan 0.000 0.466 38 K N 1.973 122.343 120.400 -0.051 0.000 2.550 38 K HA -0.204 4.116 4.320 -0.001 0.000 0.280 38 K C -0.652 175.892 176.600 -0.093 0.000 0.987 38 K CA 0.858 57.114 56.287 -0.052 0.000 1.048 38 K CB 0.083 32.581 32.500 -0.003 0.000 0.879 38 K HN 0.629 nan 8.250 nan 0.000 0.491 39 D N 1.861 122.154 120.400 -0.177 0.000 2.945 39 D HA -0.163 4.477 4.640 -0.001 0.000 0.225 39 D C -0.801 175.301 176.300 -0.329 0.000 1.158 39 D CA 1.249 55.120 54.000 -0.214 0.000 0.805 39 D CB -0.576 40.258 40.800 0.056 0.000 1.098 39 D HN 0.653 nan 8.370 nan 0.000 0.426 40 E N -0.825 119.111 120.200 -0.439 0.000 2.336 40 E HA 0.619 4.969 4.350 -0.001 0.000 0.267 40 E C -0.508 175.951 176.600 -0.234 0.000 0.906 40 E CA -0.858 55.408 56.400 -0.223 0.000 0.781 40 E CB 2.093 31.737 29.700 -0.093 0.000 1.261 40 E HN 0.024 nan 8.360 nan 0.000 0.436 41 F N 1.222 121.087 119.950 -0.140 0.000 2.538 41 F HA 0.628 5.154 4.527 -0.001 0.000 0.325 41 F C -0.991 174.809 175.800 0.001 0.000 1.066 41 F CA -0.526 57.458 58.000 -0.026 0.000 0.946 41 F CB 1.567 40.625 39.000 0.097 0.000 1.199 41 F HN 0.236 nan 8.300 nan 0.000 0.473 42 K N 4.339 124.078 120.400 -1.102 0.000 2.561 42 K HA 0.405 4.725 4.320 -0.001 0.000 0.254 42 K C -1.962 174.112 176.600 -0.876 0.000 0.942 42 K CA -0.390 55.460 56.287 -0.730 0.000 0.818 42 K CB 1.471 33.795 32.500 -0.293 0.000 1.306 42 K HN 0.725 nan 8.250 nan 0.000 0.435 43 L N 4.592 125.527 121.223 -0.480 0.000 2.342 43 L HA 0.286 4.625 4.340 -0.001 0.000 0.285 43 L C -0.424 176.517 176.870 0.119 0.000 1.095 43 L CA -0.853 53.916 54.840 -0.119 0.000 0.843 43 L CB 0.821 42.856 42.059 -0.040 0.000 1.201 43 L HN 0.360 nan 8.230 nan 0.000 0.445 44 V N 6.767 126.782 119.914 0.169 0.000 2.427 44 V HA 0.163 4.282 4.120 -0.001 0.000 0.268 44 V C -1.728 174.512 176.094 0.242 0.000 1.046 44 V CA -1.476 60.931 62.300 0.178 0.000 0.970 44 V CB 0.620 32.524 31.823 0.134 0.000 1.001 44 V HN 0.590 nan 8.190 nan 0.000 0.476 45 P HA 0.172 nan 4.420 nan 0.000 0.271 45 P C 0.159 177.361 177.300 -0.163 0.000 1.216 45 P CA -0.019 62.942 63.100 -0.233 0.000 0.776 45 P CB 1.222 32.797 31.700 -0.209 0.000 0.881 46 L N 1.310 122.412 121.223 -0.202 0.000 2.693 46 L HA 0.290 4.630 4.340 -0.001 0.000 0.235 46 L C 1.715 178.543 176.870 -0.070 0.000 1.127 46 L CA 0.508 55.316 54.840 -0.054 0.000 0.914 46 L CB -0.402 41.706 42.059 0.082 0.000 1.193 46 L HN 0.669 nan 8.230 nan 0.000 0.502 47 G N 1.239 109.952 108.800 -0.144 0.000 2.148 47 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.254 47 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.254 47 G C 0.190 175.100 174.900 0.017 0.000 0.981 47 G CA 0.328 45.361 45.100 -0.112 0.000 0.670 47 G HN 0.292 nan 8.290 nan 0.000 0.528 48 V N -3.336 116.595 119.914 0.027 0.000 2.823 48 V HA 1.019 5.139 4.120 -0.001 0.000 0.312 48 V C -0.018 175.938 176.094 -0.229 0.000 1.072 48 V CA -0.513 61.669 62.300 -0.197 0.000 0.937 48 V CB 1.937 33.430 31.823 -0.550 0.000 1.013 48 V HN 1.873 nan 8.190 nan 0.000 0.430 49 A N 4.619 127.151 122.820 -0.480 0.000 2.449 49 A HA 0.989 5.308 4.320 -0.001 0.000 0.302 49 A C -0.815 176.452 177.584 -0.528 0.000 1.048 49 A CA -0.764 50.929 52.037 -0.573 0.000 0.708 49 A CB 2.023 20.512 19.000 -0.852 0.000 1.274 49 A HN 1.008 nan 8.150 nan 0.000 0.410 50 M N 1.233 120.621 119.600 -0.353 0.000 2.433 50 M HA 0.346 4.825 4.480 -0.001 0.000 0.290 50 M C -0.770 175.491 176.300 -0.065 0.000 1.173 50 M CA -0.205 54.940 55.300 -0.259 0.000 0.905 50 M CB 2.605 34.981 32.600 -0.374 0.000 1.692 50 M HN 0.845 nan 8.290 nan 0.000 0.462 51 E N 3.754 123.912 120.200 -0.069 0.000 2.081 51 E HA 0.485 4.835 4.350 -0.001 0.000 0.281 51 E C -1.363 175.251 176.600 0.022 0.000 0.986 51 E CA -0.386 56.008 56.400 -0.010 0.000 0.796 51 E CB 0.892 30.573 29.700 -0.032 0.000 1.085 51 E HN 0.589 nan 8.360 nan 0.000 0.398 52 L N 5.141 126.414 121.223 0.083 0.000 2.475 52 L HA 0.339 4.679 4.340 -0.001 0.000 0.253 52 L C -1.880 175.030 176.870 0.066 0.000 1.198 52 L CA -2.013 52.886 54.840 0.098 0.000 0.814 52 L CB 0.012 42.177 42.059 0.177 0.000 1.134 52 L HN 0.514 nan 8.230 nan 0.000 0.478 53 P HA 0.055 nan 4.420 nan 0.000 0.270 53 P C -1.034 176.359 177.300 0.155 0.000 1.223 53 P CA -0.333 62.778 63.100 0.019 0.000 0.785 53 P CB 0.324 31.919 31.700 -0.176 0.000 0.923 54 E N 0.683 120.965 120.200 0.137 0.000 2.414 54 E HA 0.262 4.612 4.350 -0.001 0.000 0.263 54 E C 1.061 177.794 176.600 0.223 0.000 1.000 54 E CA 0.602 57.089 56.400 0.144 0.000 0.914 54 E CB -0.234 29.519 29.700 0.087 0.000 0.948 54 E HN 0.787 nan 8.360 nan 0.000 0.444 55 G N 2.251 111.128 108.800 0.129 0.000 2.143 55 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.248 55 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.248 55 G C -0.573 174.249 174.900 -0.129 0.000 0.991 55 G CA 0.070 45.177 45.100 0.011 0.000 0.689 55 G HN 0.453 nan 8.290 nan 0.000 0.522 56 Y N 0.503 120.810 120.300 0.013 0.000 2.549 56 Y HA 0.617 5.167 4.550 -0.001 0.000 0.339 56 Y C 0.490 176.403 175.900 0.021 0.000 1.053 56 Y CA -0.576 57.528 58.100 0.006 0.000 1.105 56 Y CB 1.490 39.953 38.460 0.006 0.000 1.258 56 Y HN 0.420 nan 8.280 nan 0.000 0.478 57 E N 0.864 121.145 120.200 0.135 0.000 2.392 57 E HA 0.886 5.236 4.350 -0.001 0.000 0.269 57 E C -1.682 174.981 176.600 0.104 0.000 0.924 57 E CA -1.517 54.949 56.400 0.110 0.000 0.784 57 E CB 2.257 32.007 29.700 0.084 0.000 1.292 57 E HN 0.586 nan 8.360 nan 0.000 0.447 58 A N 1.760 124.669 122.820 0.148 0.000 2.312 58 A HA 0.463 4.783 4.320 -0.001 0.000 0.326 58 A C -1.129 176.616 177.584 0.268 0.000 1.172 58 A CA -0.560 51.603 52.037 0.210 0.000 0.821 58 A CB 0.362 19.554 19.000 0.320 0.000 1.166 58 A HN 0.694 nan 8.150 nan 0.000 0.493 59 H N 0.309 119.458 119.070 0.132 0.000 2.469 59 H HA 0.568 5.124 4.556 -0.000 0.000 0.342 59 H C -1.052 174.483 175.328 0.344 0.000 1.115 59 H CA -0.991 55.156 56.048 0.165 0.000 1.204 59 H CB 2.008 31.878 29.762 0.181 0.000 1.492 59 H HN 0.393 nan 8.280 nan 0.000 0.499 60 V N 4.219 124.397 119.914 0.440 0.000 2.540 60 V HA 0.356 4.476 4.120 -0.001 0.000 0.302 60 V C -0.270 176.086 176.094 0.435 0.000 1.035 60 V CA -0.734 61.864 62.300 0.497 0.000 0.873 60 V CB 1.667 33.693 31.823 0.340 0.000 0.992 60 V HN 0.603 nan 8.190 nan 0.000 0.428 61 V N 2.993 123.189 119.914 0.470 0.000 3.078 61 V HA 0.790 4.910 4.120 -0.001 0.000 0.311 61 V C -2.958 173.330 176.094 0.323 0.000 1.138 61 V CA -2.935 59.548 62.300 0.305 0.000 1.007 61 V CB 2.252 34.149 31.823 0.123 0.000 1.045 61 V HN 0.626 nan 8.190 nan 0.000 0.432 62 P HA 0.247 nan 4.420 nan 0.000 0.268 62 P C -0.408 176.969 177.300 0.127 0.000 1.208 62 P CA -0.022 63.247 63.100 0.282 0.000 0.777 62 P CB 0.300 32.194 31.700 0.324 0.000 0.875 63 R N 0.863 121.420 120.500 0.095 0.000 2.738 63 R HA 0.070 4.410 4.340 -0.001 0.000 0.268 63 R C 1.776 178.106 176.300 0.050 0.000 1.062 63 R CA -0.053 56.078 56.100 0.052 0.000 1.158 63 R CB -0.144 30.194 30.300 0.064 0.000 1.046 63 R HN 0.472 nan 8.270 nan 0.000 0.493 64 S N 0.802 116.509 115.700 0.011 0.000 2.372 64 S HA -0.190 4.279 4.470 -0.001 0.000 0.227 64 S C 1.725 176.349 174.600 0.039 0.000 1.044 64 S CA 2.148 60.356 58.200 0.014 0.000 1.050 64 S CB -0.153 63.039 63.200 -0.012 0.000 0.901 64 S HN 0.772 nan 8.310 nan 0.000 0.447 65 S N -0.558 115.157 115.700 0.025 0.000 2.603 65 S HA 0.053 4.522 4.470 -0.001 0.000 0.220 65 S C 1.573 176.165 174.600 -0.013 0.000 0.967 65 S CA 0.861 59.058 58.200 -0.006 0.000 0.920 65 S CB -0.622 62.551 63.200 -0.044 0.000 0.773 65 S HN 0.516 nan 8.310 nan 0.000 0.529 66 T N 1.328 115.934 114.554 0.086 0.000 2.684 66 T HA -0.126 4.224 4.350 -0.001 0.000 0.267 66 T C 1.287 176.079 174.700 0.153 0.000 1.036 66 T CA 1.778 63.987 62.100 0.183 0.000 1.148 66 T CB -0.565 68.433 68.868 0.217 0.000 0.863 66 T HN 0.646 nan 8.240 nan 0.000 0.436 67 Y N 1.767 122.117 120.300 0.083 0.000 2.163 67 Y HA -0.072 4.478 4.550 -0.000 0.000 0.288 67 Y C 2.554 178.457 175.900 0.006 0.000 1.136 67 Y CA 1.565 59.713 58.100 0.079 0.000 1.147 67 Y CB -0.126 38.380 38.460 0.075 0.000 0.987 67 Y HN -0.017 nan 8.280 nan 0.000 0.509 68 K N 0.356 120.754 120.400 -0.003 0.000 2.020 68 K HA -0.262 4.058 4.320 -0.001 0.000 0.212 68 K C 1.701 178.130 176.600 -0.285 0.000 1.050 68 K CA 2.306 58.532 56.287 -0.102 0.000 0.929 68 K CB -0.390 32.088 32.500 -0.037 0.000 0.714 68 K HN 0.552 nan 8.250 nan 0.000 0.443 69 N N -1.212 117.231 118.700 -0.428 0.000 2.216 69 N HA -0.104 4.636 4.740 -0.001 0.000 0.183 69 N C 1.080 176.098 175.510 -0.820 0.000 1.017 69 N CA 1.128 53.712 53.050 -0.775 0.000 0.861 69 N CB 0.048 37.774 38.487 -1.268 0.000 0.986 69 N HN 0.115 nan 8.380 nan 0.000 0.428 70 F N -1.127 118.738 119.950 -0.143 0.000 2.746 70 F HA 0.382 4.909 4.527 -0.000 0.000 0.313 70 F C 1.522 177.207 175.800 -0.192 0.000 1.095 70 F CA -0.313 57.609 58.000 -0.131 0.000 1.224 70 F CB 0.008 38.959 39.000 -0.082 0.000 1.060 70 F HN -0.101 nan 8.300 nan 0.000 0.584 71 G N 2.024 110.636 108.800 -0.314 0.000 2.321 71 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.287 71 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.287 71 G C 0.049 174.915 174.900 -0.058 0.000 1.018 71 G CA 0.546 45.304 45.100 -0.569 0.000 0.855 71 G HN 0.578 nan 8.290 nan 0.000 0.507 72 V N -2.150 117.863 119.914 0.165 0.000 2.919 72 V HA 0.913 5.032 4.120 -0.001 0.000 0.316 72 V C 0.521 176.901 176.094 0.476 0.000 1.077 72 V CA -1.189 61.314 62.300 0.338 0.000 0.977 72 V CB 2.091 34.111 31.823 0.329 0.000 1.039 72 V HN 0.863 nan 8.190 nan 0.000 0.441 73 I N 0.004 120.834 120.570 0.433 0.000 2.863 73 I HA 0.645 4.815 4.170 -0.001 0.000 0.311 73 I C -0.358 175.904 176.117 0.242 0.000 1.026 73 I CA -0.911 60.596 61.300 0.346 0.000 1.077 73 I CB 1.971 40.110 38.000 0.231 0.000 1.262 73 I HN 0.810 nan 8.210 nan 0.000 0.461 74 Q N 1.709 121.575 119.800 0.110 0.000 2.368 74 Q HA 0.227 4.567 4.340 -0.001 0.000 0.256 74 Q C 0.711 176.662 176.000 -0.081 0.000 0.980 74 Q CA -0.322 55.361 55.803 -0.199 0.000 0.887 74 Q CB 1.477 30.070 28.738 -0.240 0.000 1.221 74 Q HN 0.929 nan 8.270 nan 0.000 0.458 75 T N 0.638 115.165 114.554 -0.045 0.000 2.881 75 T HA -0.163 4.187 4.350 -0.001 0.000 0.270 75 T C 1.066 175.728 174.700 -0.064 0.000 1.068 75 T CA 1.497 63.588 62.100 -0.014 0.000 1.131 75 T CB -0.154 68.740 68.868 0.043 0.000 0.871 75 T HN 0.702 nan 8.240 nan 0.000 0.479 76 N N 0.905 119.559 118.700 -0.077 0.000 2.322 76 N HA 0.111 4.850 4.740 -0.001 0.000 0.194 76 N C 0.799 176.270 175.510 -0.064 0.000 1.126 76 N CA 0.608 53.611 53.050 -0.078 0.000 0.845 76 N CB -0.046 38.390 38.487 -0.084 0.000 0.976 76 N HN 0.447 nan 8.380 nan 0.000 0.475 77 S N -0.546 115.125 115.700 -0.049 0.000 3.953 77 S HA -0.321 4.149 4.470 -0.001 0.000 0.305 77 S C 0.145 174.748 174.600 0.004 0.000 1.776 77 S CA 1.658 59.845 58.200 -0.021 0.000 4.019 77 S CB -1.087 62.096 63.200 -0.028 0.000 0.665 77 S HN 0.689 nan 8.310 nan 0.000 0.461 78 M N 1.796 121.389 119.600 -0.011 0.000 2.326 78 M HA 0.573 5.053 4.480 -0.001 0.000 0.306 78 M C -0.043 176.241 176.300 -0.027 0.000 1.054 78 M CA -0.171 55.140 55.300 0.019 0.000 0.922 78 M CB 1.871 34.470 32.600 -0.002 0.000 1.632 78 M HN 0.503 nan 8.290 nan 0.000 0.436 79 G N 3.127 111.933 108.800 0.010 0.000 2.432 79 G HA2 0.513 4.473 3.960 -0.001 0.000 0.257 79 G HA3 0.513 4.473 3.960 -0.001 0.000 0.257 79 G C -1.095 173.763 174.900 -0.070 0.000 1.238 79 G CA -0.412 44.654 45.100 -0.057 0.000 0.838 79 G HN 0.580 nan 8.290 nan 0.000 0.547 80 V N 3.200 123.041 119.914 -0.122 0.000 2.409 80 V HA 0.400 4.520 4.120 -0.001 0.000 0.291 80 V C -0.244 175.756 176.094 -0.157 0.000 1.020 80 V CA -0.481 61.775 62.300 -0.074 0.000 0.848 80 V CB 1.405 33.183 31.823 -0.075 0.000 0.990 80 V HN 0.614 nan 8.190 nan 0.000 0.430 81 I N 3.797 124.284 120.570 -0.139 0.000 2.411 81 I HA 0.354 4.523 4.170 -0.001 0.000 0.284 81 I C -0.196 175.900 176.117 -0.036 0.000 1.012 81 I CA -0.284 60.874 61.300 -0.237 0.000 1.119 81 I CB 1.690 39.378 38.000 -0.520 0.000 1.261 81 I HN 0.576 nan 8.210 nan 0.000 0.448 82 D N 4.305 124.697 120.400 -0.013 0.000 2.339 82 D HA 0.025 4.665 4.640 -0.001 0.000 0.245 82 D C 1.483 177.852 176.300 0.114 0.000 1.115 82 D CA -0.107 53.925 54.000 0.054 0.000 0.917 82 D CB 1.075 41.897 40.800 0.036 0.000 1.192 82 D HN 0.680 nan 8.370 nan 0.000 0.428 83 E N 1.081 121.349 120.200 0.113 0.000 2.169 83 E HA -0.349 4.001 4.350 -0.001 0.000 0.202 83 E C 1.454 178.122 176.600 0.112 0.000 1.016 83 E CA 1.732 58.205 56.400 0.122 0.000 0.817 83 E CB -0.430 29.333 29.700 0.105 0.000 0.736 83 E HN 0.400 nan 8.360 nan 0.000 0.462 84 S N -0.101 115.661 115.700 0.103 0.000 2.447 84 S HA -0.206 4.263 4.470 -0.001 0.000 0.233 84 S C 0.980 175.656 174.600 0.126 0.000 1.006 84 S CA 0.390 58.646 58.200 0.092 0.000 0.957 84 S CB -0.540 62.705 63.200 0.075 0.000 0.773 84 S HN 0.463 nan 8.310 nan 0.000 0.507 85 Y N 4.040 124.353 120.300 0.021 0.000 2.570 85 Y HA 0.351 4.901 4.550 -0.000 0.000 0.336 85 Y C 1.056 176.986 175.900 0.049 0.000 1.284 85 Y CA -0.880 57.234 58.100 0.023 0.000 1.761 85 Y CB -0.405 38.055 38.460 0.000 0.000 1.724 85 Y HN 0.430 nan 8.280 nan 0.000 0.455 86 K N 1.444 121.773 120.400 -0.119 0.000 2.520 86 K HA 0.351 4.671 4.320 -0.001 0.000 0.206 86 K C 0.769 177.255 176.600 -0.190 0.000 1.122 86 K CA -0.090 56.128 56.287 -0.115 0.000 1.045 86 K CB 0.186 32.668 32.500 -0.029 0.000 0.932 86 K HN 0.537 nan 8.250 nan 0.000 0.571 87 G N 1.423 110.069 108.800 -0.257 0.000 2.664 87 G HA2 -0.110 3.850 3.960 -0.001 0.000 0.242 87 G HA3 -0.110 3.850 3.960 -0.001 0.000 0.242 87 G C -0.174 174.558 174.900 -0.281 0.000 1.225 87 G CA 0.046 45.010 45.100 -0.227 0.000 0.849 87 G HN 0.231 nan 8.290 nan 0.000 0.581 88 D N -0.732 119.547 120.400 -0.201 0.000 2.312 88 D HA -0.059 4.581 4.640 -0.001 0.000 0.211 88 D C 1.204 177.339 176.300 -0.275 0.000 0.964 88 D CA 0.784 54.659 54.000 -0.208 0.000 0.877 88 D CB 0.184 40.928 40.800 -0.092 0.000 0.924 88 D HN 0.266 nan 8.370 nan 0.000 0.515 89 N N 0.358 118.925 118.700 -0.222 0.000 2.282 89 N HA 0.045 4.785 4.740 -0.001 0.000 0.240 89 N C -0.808 174.596 175.510 -0.178 0.000 1.182 89 N CA -0.076 52.908 53.050 -0.109 0.000 0.874 89 N CB 0.791 39.355 38.487 0.128 0.000 1.126 89 N HN 0.041 nan 8.380 nan 0.000 0.516 90 D N 0.890 121.003 120.400 -0.480 0.000 2.713 90 D HA 0.120 4.760 4.640 -0.001 0.000 0.229 90 D C -0.067 176.029 176.300 -0.340 0.000 1.136 90 D CA -0.011 53.608 54.000 -0.635 0.000 1.010 90 D CB -0.555 39.470 40.800 -1.293 0.000 1.084 90 D HN 0.093 nan 8.370 nan 0.000 0.495 91 F N 0.019 120.116 119.950 0.245 0.000 2.406 91 F HA 0.290 4.816 4.527 -0.001 0.000 0.327 91 F C 0.769 176.908 175.800 0.564 0.000 1.153 91 F CA -0.611 57.558 58.000 0.281 0.000 1.218 91 F CB 0.691 39.720 39.000 0.048 0.000 1.215 91 F HN 0.066 nan 8.300 nan 0.000 0.570 92 W N 2.397 123.794 121.300 0.161 0.000 2.417 92 W HA 0.536 5.196 4.660 -0.000 0.000 0.317 92 W C -1.170 175.273 176.519 -0.127 0.000 1.121 92 W CA -1.044 56.381 57.345 0.132 0.000 1.208 92 W CB 0.572 30.052 29.460 0.032 0.000 1.253 92 W HN 0.117 nan 8.180 nan 0.000 0.533 93 F N 2.510 122.645 119.950 0.309 0.000 2.576 93 F HA 0.419 4.945 4.527 -0.001 0.000 0.313 93 F C -0.775 175.166 175.800 0.234 0.000 1.078 93 F CA -1.451 56.689 58.000 0.232 0.000 0.921 93 F CB 1.498 40.596 39.000 0.163 0.000 1.232 93 F HN 0.050 nan 8.300 nan 0.000 0.459 94 F N 5.642 125.736 119.950 0.239 0.000 2.385 94 F HA 0.550 5.076 4.527 -0.001 0.000 0.360 94 F C -2.429 173.447 175.800 0.127 0.000 1.122 94 F CA -2.700 55.397 58.000 0.161 0.000 1.090 94 F CB 1.336 40.403 39.000 0.112 0.000 1.150 94 F HN 0.097 nan 8.300 nan 0.000 0.472 95 P HA 0.214 nan 4.420 nan 0.000 0.280 95 P C -1.289 175.880 177.300 -0.219 0.000 1.386 95 P CA -0.025 63.026 63.100 -0.081 0.000 0.899 95 P CB 0.876 32.681 31.700 0.174 0.000 1.098 96 A N 4.571 127.253 122.820 -0.230 0.000 2.276 96 A HA 0.447 4.766 4.320 -0.001 0.000 0.316 96 A C -1.272 176.376 177.584 0.106 0.000 1.229 96 A CA -0.630 51.431 52.037 0.041 0.000 0.851 96 A CB 0.413 19.566 19.000 0.255 0.000 1.165 96 A HN 0.516 nan 8.150 nan 0.000 0.513 97 Y N 2.667 123.077 120.300 0.183 0.000 2.328 97 Y HA 0.542 5.092 4.550 -0.000 0.000 0.337 97 Y C 0.240 176.248 175.900 0.181 0.000 0.966 97 Y CA -0.630 57.607 58.100 0.229 0.000 1.136 97 Y CB 1.254 39.859 38.460 0.243 0.000 1.170 97 Y HN 0.843 nan 8.280 nan 0.000 0.470 98 A N 6.092 128.823 122.820 -0.149 0.000 2.320 98 A HA 0.401 4.721 4.320 -0.001 0.000 0.287 98 A C -0.192 177.385 177.584 -0.013 0.000 1.181 98 A CA -0.433 51.583 52.037 -0.036 0.000 0.831 98 A CB 0.437 19.386 19.000 -0.085 0.000 1.102 98 A HN 0.839 nan 8.150 nan 0.000 0.513 99 L N 1.605 122.933 121.223 0.176 0.000 2.529 99 L HA 0.206 4.546 4.340 -0.001 0.000 0.223 99 L C 1.224 178.174 176.870 0.133 0.000 1.113 99 L CA 1.159 56.141 54.840 0.237 0.000 0.861 99 L CB -1.247 41.043 42.059 0.385 0.000 1.012 99 L HN 0.930 nan 8.230 nan 0.000 0.461 100 R N -2.981 117.556 120.500 0.062 0.000 2.781 100 R HA 0.431 4.770 4.340 -0.001 0.000 0.269 100 R C -1.135 175.163 176.300 -0.003 0.000 1.025 100 R CA -0.917 55.198 56.100 0.025 0.000 0.914 100 R CB 0.464 30.771 30.300 0.012 0.000 1.236 100 R HN -0.281 nan 8.270 nan 0.000 0.465 101 D N 0.746 121.143 120.400 -0.005 0.000 2.493 101 D HA 0.218 4.858 4.640 -0.001 0.000 0.240 101 D C -0.508 175.789 176.300 -0.005 0.000 1.142 101 D CA 0.959 54.953 54.000 -0.010 0.000 0.872 101 D CB 1.274 42.071 40.800 -0.006 0.000 1.173 101 D HN 0.494 nan 8.370 nan 0.000 0.467 102 T N 1.076 115.629 114.554 -0.001 0.000 2.843 102 T HA 0.479 4.829 4.350 -0.001 0.000 0.302 102 T C -1.610 173.102 174.700 0.020 0.000 1.232 102 T CA -0.669 61.444 62.100 0.021 0.000 1.009 102 T CB 1.487 70.382 68.868 0.046 0.000 1.254 102 T HN 0.209 nan 8.240 nan 0.000 0.504 103 E N 1.781 122.011 120.200 0.050 0.000 2.265 103 E HA 0.592 4.942 4.350 -0.001 0.000 0.262 103 E C -1.241 175.382 176.600 0.039 0.000 0.889 103 E CA -0.352 56.066 56.400 0.030 0.000 0.789 103 E CB 0.902 30.623 29.700 0.035 0.000 1.221 103 E HN 0.543 nan 8.360 nan 0.000 0.414 104 I N 3.961 124.489 120.570 -0.070 0.000 2.412 104 I HA 0.384 4.553 4.170 -0.001 0.000 0.296 104 I C -0.027 176.005 176.117 -0.142 0.000 0.987 104 I CA -1.073 60.088 61.300 -0.232 0.000 1.180 104 I CB 1.235 39.009 38.000 -0.377 0.000 1.340 104 I HN 0.155 nan 8.210 nan 0.000 0.455 105 K N 5.275 125.602 120.400 -0.122 0.000 2.138 105 K HA 0.304 4.624 4.320 -0.001 0.000 0.263 105 K C -0.367 176.182 176.600 -0.084 0.000 0.965 105 K CA -0.913 55.337 56.287 -0.062 0.000 0.868 105 K CB 1.552 34.050 32.500 -0.004 0.000 1.083 105 K HN 0.458 nan 8.250 nan 0.000 0.443 106 K N 0.391 120.755 120.400 -0.061 0.000 2.504 106 K HA -0.094 4.226 4.320 -0.001 0.000 0.278 106 K C 0.795 177.370 176.600 -0.042 0.000 1.025 106 K CA 1.623 57.877 56.287 -0.055 0.000 1.093 106 K CB -0.141 32.334 32.500 -0.041 0.000 0.873 106 K HN 0.816 nan 8.250 nan 0.000 0.483 107 G N 3.303 112.077 108.800 -0.043 0.000 2.258 107 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.233 107 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.233 107 G C -0.437 174.454 174.900 -0.016 0.000 1.006 107 G CA 0.067 45.154 45.100 -0.022 0.000 0.620 107 G HN 0.737 nan 8.290 nan 0.000 0.511 108 D N 1.649 122.024 120.400 -0.041 0.000 2.472 108 D HA 0.247 4.887 4.640 -0.001 0.000 0.248 108 D C 1.107 177.386 176.300 -0.035 0.000 1.174 108 D CA 0.241 54.227 54.000 -0.024 0.000 0.883 108 D CB 0.302 41.010 40.800 -0.152 0.000 1.149 108 D HN 0.422 nan 8.370 nan 0.000 0.488 109 R N 3.110 123.639 120.500 0.048 0.000 2.387 109 R HA 0.103 4.442 4.340 -0.001 0.000 0.321 109 R C 1.360 177.689 176.300 0.048 0.000 1.174 109 R CA -0.013 56.118 56.100 0.051 0.000 1.002 109 R CB -0.044 30.303 30.300 0.078 0.000 1.028 109 R HN 0.569 nan 8.270 nan 0.000 0.482 110 I N -1.309 119.210 120.570 -0.084 0.000 3.854 110 I HA 0.157 4.327 4.170 -0.001 0.000 0.312 110 I C 0.578 176.527 176.117 -0.280 0.000 1.273 110 I CA -0.324 60.837 61.300 -0.233 0.000 1.298 110 I CB 0.404 38.066 38.000 -0.564 0.000 1.071 110 I HN 0.460 nan 8.210 nan 0.000 0.428 111 C N 0.531 119.775 119.300 -0.094 0.000 3.336 111 C HA 0.777 5.237 4.460 -0.001 0.000 0.339 111 C C -1.186 173.946 174.990 0.236 0.000 1.468 111 C CA -0.604 58.463 59.018 0.083 0.000 1.287 111 C CB 1.337 29.185 27.740 0.180 0.000 1.682 111 C HN 0.632 nan 8.230 nan 0.000 0.451 112 Q N 0.867 120.887 119.800 0.367 0.000 2.416 112 Q HA 0.829 5.169 4.340 -0.001 0.000 0.281 112 Q C -1.321 175.154 176.000 0.791 0.000 1.067 112 Q CA -0.480 55.615 55.803 0.487 0.000 0.809 112 Q CB 2.434 31.391 28.738 0.365 0.000 1.418 112 Q HN 1.329 nan 8.270 nan 0.000 0.411 113 F N -0.532 119.751 119.950 0.555 0.000 2.603 113 F HA 0.844 5.371 4.527 -0.001 0.000 0.317 113 F C -1.321 174.429 175.800 -0.082 0.000 1.066 113 F CA -0.958 57.278 58.000 0.394 0.000 0.941 113 F CB 1.942 41.193 39.000 0.418 0.000 1.291 113 F HN 0.878 nan 8.300 nan 0.000 0.472 114 R N 3.455 123.537 120.500 -0.695 0.000 2.836 114 R HA 0.813 5.153 4.340 -0.001 0.000 0.269 114 R C -1.507 174.572 176.300 -0.368 0.000 1.010 114 R CA -1.001 54.528 56.100 -0.952 0.000 0.930 114 R CB 2.160 31.472 30.300 -1.646 0.000 1.218 114 R HN 1.005 nan 8.270 nan 0.000 0.473 115 I N -0.879 119.528 120.570 -0.271 0.000 2.676 115 I HA 0.636 4.805 4.170 -0.001 0.000 0.309 115 I C -0.630 175.428 176.117 -0.098 0.000 0.990 115 I CA -1.164 60.099 61.300 -0.063 0.000 1.168 115 I CB 1.997 40.027 38.000 0.050 0.000 1.343 115 I HN 0.701 nan 8.210 nan 0.000 0.482 116 M N 3.644 123.238 119.600 -0.009 0.000 2.413 116 M HA 0.353 4.832 4.480 -0.001 0.000 0.287 116 M C -1.126 175.106 176.300 -0.114 0.000 1.186 116 M CA -0.795 54.479 55.300 -0.042 0.000 0.927 116 M CB 2.380 34.813 32.600 -0.278 0.000 1.715 116 M HN 0.769 nan 8.290 nan 0.000 0.478 117 K N 3.325 123.510 120.400 -0.359 0.000 2.489 117 K HA 0.092 4.411 4.320 -0.001 0.000 0.278 117 K C -0.593 175.799 176.600 -0.347 0.000 1.000 117 K CA 0.472 56.309 56.287 -0.750 0.000 1.012 117 K CB 0.638 32.817 32.500 -0.535 0.000 0.903 117 K HN 0.538 nan 8.250 nan 0.000 0.485 118 K N 3.847 124.065 120.400 -0.305 0.000 2.336 118 K HA -0.003 4.316 4.320 -0.001 0.000 0.262 118 K C 0.569 177.107 176.600 -0.103 0.000 0.992 118 K CA -0.127 56.080 56.287 -0.132 0.000 0.927 118 K CB 0.359 32.806 32.500 -0.088 0.000 0.956 118 K HN 0.588 nan 8.250 nan 0.000 0.495 119 M N 0.747 120.318 119.600 -0.048 0.000 2.250 119 M HA 0.164 4.643 4.480 -0.001 0.000 0.325 119 M C -2.104 174.171 176.300 -0.043 0.000 1.084 119 M CA -1.150 54.129 55.300 -0.035 0.000 1.161 119 M CB -0.393 32.200 32.600 -0.012 0.000 1.481 119 M HN 0.227 nan 8.290 nan 0.000 0.449 120 P HA 0.172 nan 4.420 nan 0.000 0.269 120 P C -0.912 176.375 177.300 -0.022 0.000 1.217 120 P CA -0.200 62.881 63.100 -0.031 0.000 0.783 120 P CB 0.166 31.852 31.700 -0.022 0.000 0.898 121 A N 1.729 124.537 122.820 -0.020 0.000 2.546 121 A HA 0.382 4.702 4.320 -0.001 0.000 0.243 121 A C 0.439 178.016 177.584 -0.011 0.000 1.063 121 A CA -0.016 52.013 52.037 -0.014 0.000 0.757 121 A CB -0.735 18.258 19.000 -0.012 0.000 0.991 121 A HN 0.458 nan 8.150 nan 0.000 0.503 122 V N 0.466 120.374 119.914 -0.010 0.000 3.019 122 V HA 0.857 4.976 4.120 -0.001 0.000 0.317 122 V C -0.342 175.748 176.094 -0.007 0.000 1.094 122 V CA -0.779 61.516 62.300 -0.008 0.000 1.000 122 V CB 1.815 33.633 31.823 -0.008 0.000 1.060 122 V HN 0.953 nan 8.190 nan 0.000 0.443 123 E N 1.830 122.026 120.200 -0.007 0.000 2.216 123 E HA 0.544 4.894 4.350 -0.001 0.000 0.260 123 E C -1.923 174.673 176.600 -0.007 0.000 0.880 123 E CA -0.833 55.563 56.400 -0.007 0.000 0.765 123 E CB 1.822 31.518 29.700 -0.006 0.000 1.174 123 E HN 0.714 nan 8.360 nan 0.000 0.417 124 L N 4.577 125.796 121.223 -0.008 0.000 2.265 124 L HA 0.306 4.646 4.340 -0.001 0.000 0.288 124 L C -0.709 176.156 176.870 -0.010 0.000 1.058 124 L CA -0.420 54.415 54.840 -0.009 0.000 0.809 124 L CB 1.440 43.493 42.059 -0.010 0.000 1.179 124 L HN 0.393 nan 8.230 nan 0.000 0.429 125 V N 2.838 122.746 119.914 -0.009 0.000 2.384 125 V HA 0.289 4.409 4.120 -0.001 0.000 0.287 125 V C 0.240 176.325 176.094 -0.014 0.000 1.020 125 V CA -0.971 61.323 62.300 -0.010 0.000 0.850 125 V CB 1.488 33.307 31.823 -0.008 0.000 0.987 125 V HN 0.729 nan 8.190 nan 0.000 0.436 126 E N 3.932 124.122 120.200 -0.018 0.000 2.366 126 E HA 0.348 4.697 4.350 -0.001 0.000 0.266 126 E C -0.486 176.097 176.600 -0.028 0.000 1.015 126 E CA -0.291 56.094 56.400 -0.025 0.000 0.906 126 E CB 1.090 30.773 29.700 -0.028 0.000 0.979 126 E HN 0.673 nan 8.360 nan 0.000 0.443 127 V N 1.383 121.276 119.914 -0.035 0.000 2.815 127 V HA 0.327 4.446 4.120 -0.001 0.000 0.314 127 V C 0.663 176.704 176.094 -0.088 0.000 1.064 127 V CA -0.630 61.645 62.300 -0.041 0.000 0.952 127 V CB 1.843 33.655 31.823 -0.018 0.000 1.020 127 V HN 0.827 nan 8.190 nan 0.000 0.439 128 E N 0.481 120.602 120.200 -0.130 0.000 2.107 128 E HA 0.037 4.387 4.350 -0.001 0.000 0.191 128 E C -0.114 176.142 176.600 -0.573 0.000 0.982 128 E CA 1.080 57.290 56.400 -0.317 0.000 0.809 128 E CB 0.065 29.582 29.700 -0.306 0.000 0.756 128 E HN 0.768 nan 8.360 nan 0.000 0.459 129 H N -1.092 117.976 119.070 -0.004 0.000 2.930 129 H HA 0.355 4.911 4.556 -0.001 0.000 0.371 129 H C -0.413 174.913 175.328 -0.004 0.000 1.169 129 H CA -0.578 55.468 56.048 -0.004 0.000 1.157 129 H CB 1.366 31.126 29.762 -0.003 0.000 1.789 129 H HN -0.084 nan 8.280 nan 0.000 0.547 130 L N 0.000 121.300 121.223 0.128 0.000 2.949 130 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 130 L CA 0.000 54.880 54.840 0.067 0.000 0.813 130 L CB 0.000 42.083 42.059 0.041 0.000 0.961 130 L HN 0.000 nan 8.230 nan 0.000 0.502